[QE-users] Regarding Charge density difference

[Satyasiban Dash ph19d005]

Thank you very much for the response. I will follow your instructions.

On Wed, 31 May, 2023, 8:09 pm Giovanni Cantele, <
giovanni.cantele at spin.cnr.it> wrote:

> All the atoms should be kept frozen and you need to run also for the "top"
> part alone.
>
> Giovanni
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno mer 31 mag 2023 alle ore 06:37 Satyasiban Dash ph19d005 <
> ph19d005 at smail.iitm.ac.in> ha scritto:
>
>> Thank You for the response. I have already optimised the structure and
>> removed top layer, and running for only the bottom part . So all the
>> remaining atoms needs to be frozen or only ones near the interface will do
>> the job ?
>>
>> Its a 3d structure having vacuum along z-axix.
>>
>> Thank You.
>>
>> Satya
>> IIT Madras
>>
>> On Wed, May 31, 2023 at 12:26 PM Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> If you want to visualize the charge density variations induced by the
>>> formation of the interface, once you have the optimized structure of the
>>> heterostructure and
>>> its charge density rho_tot, you have to make, at frozen atomic positions
>>> two more scf calculations, obtained from the former by removing one layer
>>> at a time, thus obtaining
>>> let's say rho_1 and rho_2. What you're looking for is then easily
>>> computed from rho_tot - rho_1 - rho_2.
>>>
>>> In this way, you just visualize charge density reconstruction induced by
>>> the interface, getting rid of contributions related to geometry changes
>>> induced by the presence of
>>> the interface itself. This is because if you change the structure, the
>>> result would be harder visualized.
>>>
>>> Giovanni
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
>>> Phone: +39 081 676910
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: https://sites.google.com/view/giovanni-cantele/home
>>>
>>>
>>> Il giorno mar 30 mag 2023 alle ore 22:19 Satyasiban Dash ph19d005 <
>>> ph19d005 at smail.iitm.ac.in> ha scritto:
>>>
>>>> Dear users,
>>>>
>>>> I am planning to calculate charge density difference at interface of a
>>>> heterostructure. So I underwent relaxation of cell ,then scf of hetero
>>>> structure, so here are my small doubts
>>>>
>>>> 1. Do I need to delete one layer and calculate scf with same lattice
>>>> cell and atomic position and do the same for other layer later ?
>>>>
>>>> 2. Instead of above approach do I need to make a complete different
>>>> structure of upper or lower layer and take scf then rho ?
>>>>
>>>>
>>>> Thank You.
>>>>
>>>>
>>>> Satya
>>>> PhD Scholar
>>>> IIT Madras
>>>> _______________________________________________
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>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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